N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine

C16H15N3O — CID 80547949

IUPACN-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine
SMILESc1cc2c(c(Nc3nc4ccccc4o3)c1)CCNC2
InChIInChI=1S/C16H15N3O/c1-2-7-15-14(5-1)19-16(20-15)18-13-6-3-4-11-10-17-9-8-12(11)13/h1-7,17H,8-10H2,(H,18,19)
InChIKeyYCKSJQIEVSJGDV-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.22
Rot. Bonds2

About N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine

N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine (PubChem CID 80547949) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine
PubChem CID80547949
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC NameN-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine
SMILESc1cc2c(c(Nc3nc4ccccc4o3)c1)CCNC2
InChIInChI=1S/C16H15N3O/c1-2-7-15-14(5-1)19-16(20-15)18-13-6-3-4-11-10-17-9-8-12(11)13/h1-7,17H,8-10H2,(H,18,19)
InChIKeyYCKSJQIEVSJGDV-UHFFFAOYSA-N
XLogP3.22
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine (CID 80547949) is N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine is c1cc2c(c(Nc3nc4ccccc4o3)c1)CCNC2.
What is the InChIKey of N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine?
The InChIKey is YCKSJQIEVSJGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-2-7-15-14(5-1)19-16(20-15)18-13-6-3-4-11-10-17-9-8-12(11)13/h1-7,17H,8-10H2,(H,18,19).
What are the key properties of N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine?
N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine has a molecular weight of 265.32 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 80547949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).